[gmx-users] HPC performance in Gromacs ?

Li, J. jing.li at rug.nl
Wed Sep 6 14:13:48 CEST 2017

Thanks, Pall,

I thought more threads will make the simulation faster. Is it not the case
for Gromacs?

I have tried to change the values. The file is provided here,

The command line is "gmx_mpi_d mdrun -s PE_pro_50s_npt5.tpr -v -deffnm
PE_pro_50s_npt5 -ntomp 1 -npme 18 -ntomp_pme 1 -nsteps 500 -pin on -dlb yes

The performance is slower than before before and the imbalance is still
high. I don't know what it means.

Thanks in advance.

Jing Li
PhD student
FMNS, University of Groningen
Room 5115.0309, Nijenborg 4, Groningen
The Netherlands

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